1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine

C36H34N2 — CID 134837655

IUPAC1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine
SMILESC1=C(/C=C/C2=CCc3ccccc3N(Cc3ccccc3)C2)CN(Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C36H34N2/c1-3-11-29(12-4-1)25-37-27-31(21-23-33-15-7-9-17-35(33)37)19-20-32-22-24-34-16-8-10-18-36(34)38(28-32)26-30-13-5-2-6-14-30/h1-22H,23-28H2/b20-19+
InChIKeyHZHPIQCHSFJHAI-FMQUCBEESA-N
MW494.68 g/mol
LogP7.92
Rot. Bonds6

About 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine

1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine (PubChem CID 134837655) has the molecular formula C36H34N2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine.

Molecular Properties

Compound Name1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine
PubChem CID134837655
Molecular FormulaC36H34N2
Molecular Weight494.68 g/mol
Exact Mass494.27
IUPAC Name1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine
SMILESC1=C(/C=C/C2=CCc3ccccc3N(Cc3ccccc3)C2)CN(Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C36H34N2/c1-3-11-29(12-4-1)25-37-27-31(21-23-33-15-7-9-17-35(33)37)19-20-32-22-24-34-16-8-10-18-36(34)38(28-32)26-30-13-5-2-6-14-30/h1-22H,23-28H2/b20-19+
InChIKeyHZHPIQCHSFJHAI-FMQUCBEESA-N
XLogP7.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine?
The IUPAC name of 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine (CID 134837655) is 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine.
What is the SMILES notation for 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine?
The canonical SMILES for 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine is C1=C(/C=C/C2=CCc3ccccc3N(Cc3ccccc3)C2)CN(Cc2ccccc2)c2ccccc2C1.
What is the InChIKey of 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine?
The InChIKey is HZHPIQCHSFJHAI-FMQUCBEESA-N. The full InChI is InChI=1S/C36H34N2/c1-3-11-29(12-4-1)25-37-27-31(21-23-33-15-7-9-17-35(33)37)19-20-32-22-24-34-16-8-10-18-36(34)38(28-32)26-30-13-5-2-6-14-30/h1-22H,23-28H2/b20-19+.
What are the key properties of 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine?
1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine has a molecular weight of 494.68 g/mol, XLogP of 7.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-2-(1-benzyl-2,5-dihydro-1-benzazepin-3-yl)ethenyl]-2,5-dihydro-1-benzazepine is sourced from PubChem (CID 134837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).